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Alloying effect on the elastic properties of refractory high-entropy alloys
Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.;Dalian Univ Technol, Key Lab Mat Modificat Laser Ion & Electron Beams, Minist Educ, Dalian 116024, Peoples R China..
Beijing Univ Technol, Sch Appl Math & Phys, Beijing, Peoples R China..
North Carolina State Univ, Dept Mat Sci & Engn, Raleigh, NC 27695 USA..
North Carolina State Univ, Dept Mat Sci & Engn, Raleigh, NC 27695 USA..
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2017 (English)In: Materials & design, ISSN 0264-1275, E-ISSN 1873-4197, Vol. 114, 243-252 p.Article in journal (Refereed) Published
Abstract [en]

Ab initio total energy calculations are used to determine the elastic properties of TiZrVNb, TiZrNbMo and TiZrVNbMo high-entropy alloys in the body centered cubic (bcc) crystallographic phase. Calculations are performed using the Vienna Ab initio Simulation Package and the Exact Muffin-Tin Orbitals methods, and the compositional disorder is treated within the frameworks of the special quasi-random structures technique and the coherent potential approximation, respectively. Special emphasis is given to the effect of local lattice distortion and trends against composition. Significant distortion can be observed in the relaxed cells, which result in an overlap of the first and second nearest neighbor (NN) shells represented in the histograms. When going from the four-component alloys TiZrVNb and TiZrNbMo to the five-component TiZrVNbMo, the changes in the elastic parameters follow the expected trends, except that of C-44 which decreases upon adding equiatomic Mo to TiZrVNb despite of the large shear elastic constant of elemental Mo. Although the rule of mixtures turns out to be a useful tool to estimate the elastic properties of the present HEAs, to capture the more delicate alloying effects one needs to resort to ab initio results.

Place, publisher, year, edition, pages
2017. Vol. 114, 243-252 p.
Keyword [en]
High-entropy alloys, Lattice parameter, Elastic constant, Local lattice distortion, Alloying effect
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-313929DOI: 10.1016/j.matdes.2016.11.079ISI: 000390650800031OAI: oai:DiVA.org:uu-313929DiVA: diva2:1087103
Available from: 2017-04-05 Created: 2017-04-05 Last updated: 2017-04-05Bibliographically approved

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